Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.5663,.9528,-.1324;2.1276,2.2214,-.0527;.3033,1.0351,-.7206;2.3791,.0933,-.8653;1.4674,.4142,1.2628;.8292,.942,1.8898;1.3044,-.6104,1.3796;.8375,-1.6419,-2.1165;-1.3207,-.9062,-2.5173;1.1084,-2.024,1.6181;1.8451,-2.4902,1.2068;-.0868,1.7048,2.7411;-.9196,1.8138,2.2064;.2956,-2.3216,1.1197;.2806,2.5927,2.8234;.0227,-2.1238,-2.2972;.2393,-2.7249,-3.0181;-2.0357,-.2415,-2.4851;-1.5714,.6018,-2.5064;-2.2727,1.9448,1.2614;-2.4294,1.0587,.866;-1.9821,2.4883,.521;-1.0186,-2.7652,.2551;-.6662,-2.701,-.65;-1.6384,-2.0108,.3107;-2.6718,-.5105,.1239;-2.4946,-.3825,-.8408;-3.6016,-.7566,.1804; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 936.0273037706 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.018e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.5663,.9528,-.1324;2.1276,2.2214,-.0527;.3033,1.0351,-.7206;2.3791,.0933,-.8653;1.4674,.4142,1.2628;.8292,.942,1.8898;1.3044,-.6104,1.3796;.8375,-1.6419,-2.1165;-1.3207,-.9062,-2.5173;1.1084,-2.024,1.6181;1.8451,-2.4902,1.2068;-.0868,1.7048,2.7411;-.9196,1.8138,2.2064;.2956,-2.3216,1.1197;.2806,2.5927,2.8234;.0227,-2.1238,-2.2972;.2393,-2.7249,-3.0181;-2.0357,-.2415,-2.4851;-1.5714,.6018,-2.5064;-2.2727,1.9448,1.2614;-2.4294,1.0587,.866;-1.9821,2.4883,.521;-1.0186,-2.7652,.2551;-.6662,-2.701,-.65;-1.6384,-2.0108,.3107;-2.6718,-.5105,.1239;-2.4946,-.3825,-.8408;-3.6016,-.7566,.1804; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2020 GEPOL Volume 1283.2374 GEPOL Surface-area 965.2974 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31181951 936.02730377 -1870.33912328 -3160.62973165 1290.29060837 -0.07999988 -1862.83544840 928.52362889 2.00623376 55.999995325016 55.999995325016 111.999990650031 -59.254244403533 -5.082245092546 -64.336489496079 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5781 -681.5240 -681.4827 -530.9816 -530.8287 -530.5095 -530.4923 -530.4597 -530.2668 -530.2247 -530.0525 -192.1334 -35.5774 -34.2882 -34.2172 -31.3414 -30.8169 -30.6124 -30.5301 -30.2831 -30.0445 -29.9451 -29.7228 -17.5984 -17.2782 -16.4375 -16.2624 -16.2350 -16.1705 -16.0392 -15.9881 -15.9187 -15.8073 -15.2035 -14.9395 -13.5680 -13.3210 -13.0767 -12.8499 -12.7837 -12.6115 -12.4902 -12.2775 -12.2030 -12.0354 -11.8502 -11.6555 -11.4297 -11.1768 -10.5697 -10.4876 -10.3202 -10.1975 -10.1412 -10.0739 -9.9715 2.6707 3.5886 4.1530 4.4690 5.0207 5.3977 5.7842 6.4018 6.8627 7.1923 7.6035 7.9290 8.0364 8.5899 8.7096 9.1313 9.3311 9.8060 10.3502 10.5338 11.5903 13.0125 13.9164 15.0478 21.3996 22.1875 22.6244 23.0181 23.3518 23.4609 23.9607 24.3306 24.4983 25.1146 25.1699 25.4279 25.9141 26.1190 26.5572 26.6448 27.3473 27.5538 27.8500 28.1155 28.6058 28.7430 29.4285 29.8026 29.8954 29.9546 30.4279 30.7821 31.2405 31.3982 31.8425 32.0542 32.1124 32.5649 32.6015 32.8018 33.2106 33.4032 33.5352 33.7681 33.8929 34.2354 34.5468 34.7776 34.9348 35.5037 35.9480 36.4085 36.6153 37.1634 37.3687 37.6975 38.6312 38.8344 39.2680 41.2458 42.1204 45.0986 46.1004 46.2722 46.4782 47.5748 47.8233 47.9279 47.9999 48.0307 48.1253 48.1419 48.1623 48.1915 48.2342 48.3474 48.5547 48.6063 48.6367 48.6789 48.7434 48.7821 48.9256 49.1106 49.1398 49.2692 50.0379 51.0822 51.4408 51.9415 52.3953 52.6681 52.9430 53.3646 53.6805 54.3339 54.9245 55.1510 56.7046 60.5837 65.0377 66.6868 67.2111 67.9131 68.1637 68.5499 69.1343 69.3326 69.6282 69.9116 70.1222 72.6192 73.6957 74.1778 74.5901 75.0638 75.5821 76.0812 77.5071 80.8328 82.5687 87.8781 88.9743 88.9941 270.2972 686.0977 689.7123 691.6515 692.5273 694.2193 696.0778 696.4341 698.8288 890.6228 891.2370 899.2226 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.695480 -0.396864 -0.403994 -0.402496 -0.821642 0.526389 0.528427 0.479413 0.465813 -0.910547 0.473110 -0.907498 0.478453 0.477611 0.473816 -0.854903 0.483324 -0.903333 0.461455 -0.909491 0.469695 0.462263 -0.933210 0.458838 0.459560 -0.893204 0.471733 0.471801 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3045 9.3969 9.4040 9.4025 8.8216 0.4736 0.4716 0.5206 0.5342 8.9105 0.5269 8.9075 0.5215 0.5224 0.5262 8.8549 0.5167 8.9033 0.5385 8.9095 0.5303 0.5377 8.9332 0.5412 0.5404 8.8932 0.5283 0.5282 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6955 -0.3969 -0.4040 -0.4025 -0.8216 0.5264 0.5284 0.4794 0.4658 -0.9105 0.4731 -0.9075 0.4785 0.4776 0.4738 -0.8549 0.4833 -0.9033 0.4615 -0.9095 0.4697 0.4623 -0.9332 0.4588 0.4596 -0.8932 0.4717 0.4718 3.6809 0.9999 0.9990 0.9934 1.8069 0.7424 0.7404 0.7612 0.8029 1.6586 0.7615 1.6637 0.7978 0.8006 0.7607 1.7399 0.7516 1.6482 0.7764 1.6442 0.8029 0.7724 1.6217 0.8075 0.8109 1.7023 0.8025 0.7617 3.6809 0.9999 0.9990 0.9934 1.8069 0.7424 0.7404 0.7612 0.8029 1.6586 0.7615 1.6637 0.7978 0.8006 0.7607 1.7399 0.7516 1.6482 0.7764 1.6442 0.8029 0.7724 1.6217 0.8075 0.8109 1.7023 0.8025 0.7617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9687 0.9410 0.9406 0.7637 0.4997 0.4884 0.2373 0.2451 0.7394 0.1186 0.6827 0.7598 0.6066 0.6168 0.7596 0.1790 0.1925 0.7502 0.1071 0.7664 0.1681 0.6600 0.7688 0.1417 0.6991 0.6838 0.1283 0.6293 0.7610 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 19 13 22 15 16 15 23 17 18 17 26 19 20 19 21 20 25 22 23 22 24 24 25 25 26 25 27 -0.011192716 -934.230891961850 -16.55116 15.37303 -1.17813 -10.99460 9.68675 -1.30785 2.02034 -3.84835 -1.82801 2.53774 6.45041 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.5669,.9542,-.132;2.1316,2.2208,-.051;.3043,1.0409,-.7194;2.3762,.0931,-.8656;1.4677,.4147,1.2624;.829,.9422,1.8891;1.3042,-.61,1.3783;.8374,-1.6451,-2.1166;-1.3239,-.9093,-2.5181;1.1095,-2.024,1.6169;1.8453,-2.4888,1.2025;-.0856,1.7051,2.742;-.923,1.8065,2.2129;.2955,-2.3212,1.1202;.2764,2.5951,2.8187;.0218,-2.1247,-2.2977;.2377,-2.7272,-3.0173;-2.0344,-.2402,-2.4847;-1.5652,.6,-2.5059;-2.2718,1.9451,1.2621;-2.4308,1.0609,.8637;-1.9837,2.4909,.5234;-1.0187,-2.7649,.2553;-.6679,-2.7027,-.6506;-1.6367,-2.0093,.312;-2.6709,-.5098,.1235;-2.4938,-.3833,-.8413;-3.6002,-.7565,.1803; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 936.0510976994 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.019e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.5669,.9542,-.132;2.1316,2.2208,-.051;.3043,1.0409,-.7194;2.3762,.0931,-.8656;1.4677,.4147,1.2624;.829,.9422,1.8891;1.3042,-.61,1.3783;.8374,-1.6451,-2.1166;-1.3239,-.9093,-2.5181;1.1095,-2.024,1.6169;1.8453,-2.4888,1.2025;-.0856,1.7051,2.742;-.923,1.8065,2.2129;.2955,-2.3212,1.1202;.2764,2.5951,2.8187;.0218,-2.1247,-2.2977;.2377,-2.7272,-3.0173;-2.0344,-.2402,-2.4847;-1.5652,.6,-2.5059;-2.2718,1.9451,1.2621;-2.4308,1.0609,.8637;-1.9837,2.4909,.5234;-1.0187,-2.7649,.2553;-.6679,-2.7027,-.6506;-1.6367,-2.0093,.312;-2.6709,-.5098,.1235;-2.4938,-.3833,-.8413;-3.6002,-.7565,.1803; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2021 GEPOL Volume 1282.9565 GEPOL Surface-area 965.0856 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31186133 936.05109770 -1870.36295903 -3160.67773771 1290.31477868 -0.07993421 -1862.84711482 928.53525349 2.00622120 56.000000485350 56.000000485350 112.000000970700 -59.255517199969 -5.082360894665 -64.337878094634 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5786 -681.5242 -681.4817 -530.9806 -530.8291 -530.5116 -530.4928 -530.4594 -530.2682 -530.2253 -530.0534 -192.1276 -35.5822 -34.2915 -34.2192 -31.3419 -30.8211 -30.6154 -30.5328 -30.2859 -30.0480 -29.9488 -29.7246 -17.5998 -17.2785 -16.4412 -16.2670 -16.2365 -16.1735 -16.0446 -15.9924 -15.9213 -15.8098 -15.2062 -14.9425 -13.5698 -13.3248 -13.0790 -12.8517 -12.7848 -12.6132 -12.4921 -12.2789 -12.2025 -12.0347 -11.8501 -11.6548 -11.4295 -11.1774 -10.5704 -10.4893 -10.3218 -10.1973 -10.1432 -10.0739 -9.9711 2.6718 3.5909 4.1549 4.4715 5.0244 5.4028 5.7889 6.4024 6.8652 7.1912 7.6015 7.9298 8.0419 8.5926 8.7079 9.1307 9.3317 9.8059 10.3551 10.5257 11.5979 13.0228 13.9232 15.0610 21.3995 22.1887 22.6293 23.0168 23.3536 23.4610 23.9624 24.3246 24.4951 25.1182 25.1687 25.4286 25.9194 26.1252 26.5577 26.6393 27.3548 27.5563 27.8434 28.1101 28.6004 28.7374 29.4291 29.8007 29.8978 29.9609 30.4274 30.7872 31.2395 31.4006 31.8428 32.0467 32.1211 32.5637 32.6008 32.7999 33.2073 33.4041 33.5389 33.7648 33.8902 34.2369 34.5542 34.7847 34.9278 35.5079 35.9422 36.4160 36.6200 37.1675 37.3814 37.7021 38.6216 38.8403 39.2862 41.2491 42.1095 45.1078 46.1167 46.2760 46.4847 47.5788 47.8231 47.9286 47.9972 48.0298 48.1227 48.1434 48.1625 48.1897 48.2352 48.3459 48.5532 48.6012 48.6335 48.6887 48.7497 48.7869 48.9270 49.1141 49.1537 49.2690 50.0339 51.0911 51.4413 51.9422 52.3981 52.6696 52.9375 53.3695 53.6773 54.3385 54.9160 55.1502 56.6999 60.6050 65.0455 66.7045 67.2336 67.9012 68.1465 68.5395 69.1434 69.3530 69.6248 69.9274 70.1361 72.6424 73.7139 74.2000 74.6217 75.0731 75.5711 76.0663 77.4963 80.8159 82.5833 87.8938 88.9900 89.0136 270.3236 686.1009 689.7125 691.6442 692.5229 694.2074 696.0529 696.4275 698.8284 890.6375 891.2452 899.2340 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.694256 -0.396609 -0.403670 -0.402086 -0.821348 0.526473 0.528382 0.479363 0.465899 -0.910514 0.473104 -0.907549 0.478523 0.477615 0.473840 -0.854942 0.483281 -0.903363 0.461468 -0.909613 0.469744 0.462214 -0.933208 0.458840 0.459609 -0.893273 0.471793 0.471771 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3057 9.3966 9.4037 9.4021 8.8213 0.4735 0.4716 0.5206 0.5341 8.9105 0.5269 8.9075 0.5215 0.5224 0.5262 8.8549 0.5167 8.9034 0.5385 8.9096 0.5303 0.5378 8.9332 0.5412 0.5404 8.8933 0.5282 0.5282 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6943 -0.3966 -0.4037 -0.4021 -0.8213 0.5265 0.5284 0.4794 0.4659 -0.9105 0.4731 -0.9075 0.4785 0.4776 0.4738 -0.8549 0.4833 -0.9034 0.4615 -0.9096 0.4697 0.4622 -0.9332 0.4588 0.4596 -0.8933 0.4718 0.4718 3.6825 1.0001 0.9993 0.9938 1.8072 0.7423 0.7404 0.7613 0.8028 1.6587 0.7615 1.6637 0.7978 0.8006 0.7607 1.7398 0.7517 1.6482 0.7764 1.6440 0.8029 0.7724 1.6217 0.8075 0.8109 1.7022 0.8024 0.7617 3.6825 1.0001 0.9993 0.9938 1.8072 0.7423 0.7404 0.7613 0.8028 1.6587 0.7615 1.6637 0.7978 0.8006 0.7607 1.7398 0.7517 1.6482 0.7764 1.6440 0.8029 0.7724 1.6217 0.8075 0.8109 1.7022 0.8024 0.7617 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9690 0.9415 0.9411 0.7641 0.4998 0.4884 0.2371 0.2451 0.7395 0.1185 0.6828 0.7598 0.6067 0.6170 0.7595 0.1788 0.1924 0.7503 0.1070 0.7663 0.1682 0.6600 0.7688 0.1417 0.6992 0.6837 0.1283 0.6293 0.7610 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 19 13 22 15 16 15 23 17 18 17 26 19 20 19 21 20 25 22 23 22 24 24 25 25 26 25 27 -0.011191693 -934.230922843646 -16.56676 15.37455 -1.19221 -11.01628 9.69537 -1.32091 2.01219 -3.84439 -1.83220 2.55404 6.49186 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.5674,.9557,-.1317;2.1329,2.2217,-.0499;.3053,1.0438,-.7194;2.3761,.0947,-.8658;1.4675,.4154,1.2621;.828,.942,1.8887;1.3047,-.6096,1.3774;.8366,-1.6478,-2.117;-1.3221,-.9094,-2.5179;1.1097,-2.0238,1.6158;1.8456,-2.4881,1.201;-.0878,1.7037,2.7417;-.9214,1.812,2.2085;.2958,-2.3213,1.1192;.2779,2.5916,2.8237;.021,-2.1274,-2.2976;.2363,-2.7297,-3.0172;-2.0331,-.241,-2.4846;-1.5646,.5995,-2.5056;-2.2741,1.945,1.263;-2.4298,1.0599,.8654;-1.9866,2.491,.5245;-1.0194,-2.7651,.256;-.6686,-2.7037,-.65;-1.6374,-2.0095,.3123;-2.6704,-.5095,.1233;-2.4926,-.3818,-.8412;-3.5998,-.7558,.1792; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 935.9870642974 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.020e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.5674,.9557,-.1317;2.1329,2.2217,-.0499;.3053,1.0438,-.7194;2.3761,.0947,-.8658;1.4675,.4154,1.2621;.828,.942,1.8887;1.3047,-.6096,1.3774;.8366,-1.6478,-2.117;-1.3221,-.9094,-2.5179;1.1097,-2.0238,1.6158;1.8456,-2.4881,1.201;-.0878,1.7037,2.7417;-.9214,1.812,2.2085;.2958,-2.3213,1.1192;.2779,2.5916,2.8237;.021,-2.1274,-2.2976;.2363,-2.7297,-3.0172;-2.0331,-.241,-2.4846;-1.5646,.5995,-2.5056;-2.2741,1.945,1.263;-2.4298,1.0599,.8654;-1.9866,2.491,.5245;-1.0194,-2.7651,.256;-.6686,-2.7037,-.65;-1.6374,-2.0095,.3123;-2.6704,-.5095,.1233;-2.4926,-.3818,-.8412;-3.5998,-.7558,.1792; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2020 GEPOL Volume 1282.8707 GEPOL Surface-area 965.0865 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31182345 935.98706430 -1870.29888774 -3160.54301349 1290.24412575 -0.08004989 -1862.84838316 928.53655971 2.00621975 56.000001851560 56.000001851560 112.000003703119 -59.255866453935 -5.082406430849 -64.338272884784 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5768 -681.5224 -681.4804 -530.9815 -530.8270 -530.5068 -530.4922 -530.4587 -530.2663 -530.2197 -530.0525 -192.1242 -35.5831 -34.2915 -34.2188 -31.3424 -30.8215 -30.6164 -30.5331 -30.2867 -30.0487 -29.9487 -29.7244 -17.5997 -17.2782 -16.4420 -16.2661 -16.2361 -16.1736 -16.0451 -15.9933 -15.9220 -15.8114 -15.2063 -14.9427 -13.5685 -13.3237 -13.0774 -12.8512 -12.7849 -12.6130 -12.4909 -12.2783 -12.2033 -12.0346 -11.8501 -11.6551 -11.4283 -11.1768 -10.5703 -10.4881 -10.3212 -10.1980 -10.1424 -10.0741 -9.9710 2.6723 3.5921 4.1553 4.4735 5.0249 5.4021 5.7897 6.4035 6.8639 7.1940 7.6037 7.9338 8.0438 8.5929 8.7111 9.1347 9.3328 9.8109 10.3539 10.5280 11.6006 13.0266 13.9244 15.0672 21.4003 22.1884 22.6301 23.0168 23.3544 23.4629 23.9622 24.3287 24.4966 25.1195 25.1702 25.4300 25.9203 26.1249 26.5594 26.6467 27.3548 27.5570 27.8488 28.1134 28.6009 28.7440 29.4306 29.8014 29.8955 29.9559 30.4237 30.7859 31.2392 31.4050 31.8438 32.0535 32.1144 32.5651 32.6002 32.7989 33.2105 33.4062 33.5412 33.7627 33.8924 34.2356 34.5490 34.7863 34.9288 35.5088 35.9393 36.4103 36.6207 37.1686 37.3820 37.7061 38.6269 38.8306 39.2737 41.2488 42.1144 45.1081 46.1245 46.2810 46.4838 47.5794 47.8243 47.9291 47.9977 48.0306 48.1245 48.1436 48.1630 48.1904 48.2341 48.3456 48.5538 48.6038 48.6342 48.6881 48.7513 48.7900 48.9284 49.1178 49.1627 49.2688 50.0332 51.0873 51.4389 51.9431 52.3954 52.6698 52.9367 53.3673 53.6814 54.3373 54.9156 55.1520 56.7050 60.6123 65.0484 66.7109 67.2389 67.9246 68.1711 68.5448 69.1450 69.3619 69.6284 69.9364 70.1411 72.6431 73.7157 74.1950 74.6158 75.0791 75.5861 76.0812 77.4971 80.8130 82.5854 87.8961 88.9963 89.0223 270.3331 686.1020 689.7165 691.6515 692.5263 694.2190 696.0759 696.4323 698.8293 890.6446 891.2477 899.2371 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.693970 -0.396555 -0.403588 -0.401965 -0.821326 0.526456 0.528377 0.479374 0.465890 -0.910506 0.473095 -0.907526 0.478566 0.477604 0.473752 -0.854868 0.483266 -0.903327 0.461452 -0.909557 0.469699 0.462204 -0.933229 0.458837 0.459615 -0.893266 0.471784 0.471772 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3060 9.3966 9.4036 9.4020 8.8213 0.4735 0.4716 0.5206 0.5341 8.9105 0.5269 8.9075 0.5214 0.5224 0.5262 8.8549 0.5167 8.9033 0.5385 8.9096 0.5303 0.5378 8.9332 0.5412 0.5404 8.8933 0.5282 0.5282 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6940 -0.3966 -0.4036 -0.4020 -0.8213 0.5265 0.5284 0.4794 0.4659 -0.9105 0.4731 -0.9075 0.4786 0.4776 0.4738 -0.8549 0.4833 -0.9033 0.4615 -0.9096 0.4697 0.4622 -0.9332 0.4588 0.4596 -0.8933 0.4718 0.4718 3.6828 1.0001 0.9994 0.9939 1.8073 0.7423 0.7404 0.7612 0.8029 1.6587 0.7615 1.6637 0.7978 0.8006 0.7608 1.7399 0.7517 1.6482 0.7764 1.6440 0.8029 0.7724 1.6217 0.8075 0.8109 1.7022 0.8025 0.7617 3.6828 1.0001 0.9994 0.9939 1.8073 0.7423 0.7404 0.7612 0.8029 1.6587 0.7615 1.6637 0.7978 0.8006 0.7608 1.7399 0.7517 1.6482 0.7764 1.6440 0.8029 0.7724 1.6217 0.8075 0.8109 1.7022 0.8025 0.7617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9691 0.9416 0.9413 0.7641 0.4998 0.4884 0.2372 0.2452 0.7396 0.1185 0.6828 0.7598 0.6067 0.6169 0.7596 0.1788 0.1924 0.7503 0.1070 0.7663 0.1682 0.6600 0.7689 0.1417 0.6992 0.6837 0.1283 0.6293 0.7610 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 19 13 22 15 16 15 23 17 18 17 26 19 20 19 21 20 25 22 23 22 24 24 25 25 26 25 27 -0.011189679 -934.230890195836 -16.56639 15.38193 -1.18446 -11.02805 9.70855 -1.31950 2.00968 -3.84346 -1.83378 2.55084 6.48371 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.5681,.9571,-.1318;2.1329,2.2235,-.0498;.306,1.0446,-.7196;2.3777,.097,-.8663;1.4678,.4161,1.262;.828,.9421,1.8888;1.3056,-.609,1.3769;.8354,-1.6505,-2.1169;-1.3201,-.9093,-2.5178;1.1097,-2.0233,1.6143;1.8455,-2.488,1.1998;-.0877,1.7035,2.7424;-.9229,1.8085,2.211;.2959,-2.321,1.1178;.2762,2.5928,2.8204;.0198,-2.1304,-2.2977;.2353,-2.7328,-3.0175;-2.0314,-.241,-2.4847;-1.5628,.5996,-2.5048;-2.275,1.9448,1.2647;-2.432,1.0606,.8658;-1.9852,2.4914,.5271;-1.0205,-2.7652,.2565;-.6691,-2.7039,-.6492;-1.639,-2.01,.312;-2.6701,-.5085,.123;-2.4919,-.3811,-.8416;-3.5995,-.7552,.1787; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 935.8552935434 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.021e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.5681,.9571,-.1318;2.1329,2.2235,-.0498;.306,1.0446,-.7196;2.3777,.097,-.8663;1.4678,.4161,1.262;.828,.9421,1.8888;1.3056,-.609,1.3769;.8354,-1.6505,-2.1169;-1.3201,-.9093,-2.5178;1.1097,-2.0233,1.6143;1.8455,-2.488,1.1998;-.0877,1.7035,2.7424;-.9229,1.8085,2.211;.2959,-2.321,1.1178;.2762,2.5928,2.8204;.0198,-2.1304,-2.2977;.2353,-2.7328,-3.0175;-2.0314,-.241,-2.4847;-1.5628,.5996,-2.5048;-2.275,1.9448,1.2647;-2.432,1.0606,.8658;-1.9852,2.4914,.5271;-1.0205,-2.7652,.2565;-.6691,-2.7039,-.6492;-1.639,-2.01,.312;-2.6701,-.5085,.123;-2.4919,-.3811,-.8416;-3.5995,-.7552,.1787; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2020 GEPOL Volume 1282.9906 GEPOL Surface-area 965.3077 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31179633 935.85529354 -1870.16708988 -3160.27803201 1290.11094213 -0.08011029 -1862.84431702 928.53252069 2.00622410 56.000002312252 56.000002312252 112.000004624503 -59.255455182518 -5.082359212135 -64.337814394653 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5754 -681.5219 -681.4797 -530.9819 -530.8264 -530.5106 -530.4924 -530.4561 -530.2655 -530.2211 -530.0520 -192.1241 -35.5814 -34.2899 -34.2176 -31.3418 -30.8195 -30.6145 -30.5314 -30.2853 -30.0470 -29.9467 -29.7234 -17.5988 -17.2779 -16.4407 -16.2624 -16.2343 -16.1715 -16.0428 -15.9916 -15.9210 -15.8111 -15.2053 -14.9414 -13.5675 -13.3228 -13.0772 -12.8506 -12.7843 -12.6128 -12.4912 -12.2777 -12.2026 -12.0344 -11.8495 -11.6549 -11.4275 -11.1765 -10.5699 -10.4880 -10.3203 -10.1971 -10.1412 -10.0730 -9.9716 2.6711 3.5897 4.1548 4.4727 5.0245 5.4012 5.7879 6.4039 6.8627 7.1922 7.6034 7.9321 8.0438 8.5917 8.7088 9.1340 9.3322 9.8103 10.3546 10.5274 11.5985 13.0242 13.9225 15.0646 21.3989 22.1887 22.6309 23.0155 23.3538 23.4615 23.9624 24.3280 24.4967 25.1196 25.1707 25.4286 25.9191 26.1232 26.5612 26.6411 27.3524 27.5578 27.8483 28.1139 28.6009 28.7420 29.4314 29.8008 29.8950 29.9545 30.4231 30.7894 31.2396 31.4096 31.8451 32.0485 32.1177 32.5638 32.5997 32.7982 33.2112 33.4068 33.5421 33.7631 33.8916 34.2357 34.5508 34.7859 34.9256 35.5071 35.9417 36.4109 36.6212 37.1648 37.3879 37.7059 38.6315 38.8167 39.2730 41.2479 42.1134 45.1053 46.1227 46.2830 46.4820 47.5782 47.8249 47.9293 47.9993 48.0307 48.1243 48.1439 48.1631 48.1903 48.2338 48.3453 48.5538 48.6042 48.6361 48.6859 48.7490 48.7887 48.9291 49.1178 49.1614 49.2693 50.0324 51.0855 51.4363 51.9417 52.3944 52.6667 52.9361 53.3665 53.6770 54.3345 54.9178 55.1508 56.7000 60.6053 65.0428 66.7059 67.2296 67.9143 68.1621 68.5494 69.1428 69.3491 69.6277 69.9288 70.1370 72.6323 73.7123 74.1978 74.6191 75.0776 75.5812 76.0827 77.4960 80.8134 82.5797 87.8883 88.9937 89.0177 270.3268 686.0996 689.7150 691.6514 692.5300 694.2181 696.0706 696.4348 698.8259 890.6407 891.2459 899.2318 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.694169 -0.396618 -0.403619 -0.401983 -0.821404 0.526436 0.528375 0.479415 0.465871 -0.910516 0.473093 -0.907487 0.478415 0.477587 0.473808 -0.854805 0.483296 -0.903329 0.461446 -0.909574 0.469702 0.462232 -0.933245 0.458834 0.459607 -0.893248 0.471773 0.471770 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3058 9.3966 9.4036 9.4020 8.8214 0.4736 0.4716 0.5206 0.5341 8.9105 0.5269 8.9075 0.5216 0.5224 0.5262 8.8548 0.5167 8.9033 0.5386 8.9096 0.5303 0.5378 8.9332 0.5412 0.5404 8.8932 0.5282 0.5282 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6942 -0.3966 -0.4036 -0.4020 -0.8214 0.5264 0.5284 0.4794 0.4659 -0.9105 0.4731 -0.9075 0.4784 0.4776 0.4738 -0.8548 0.4833 -0.9033 0.4614 -0.9096 0.4697 0.4622 -0.9332 0.4588 0.4596 -0.8932 0.4718 0.4718 3.6826 1.0001 0.9993 0.9939 1.8072 0.7423 0.7404 0.7611 0.8029 1.6586 0.7615 1.6637 0.7979 0.8006 0.7607 1.7401 0.7517 1.6482 0.7764 1.6440 0.8029 0.7724 1.6217 0.8075 0.8109 1.7022 0.8025 0.7617 3.6826 1.0001 0.9993 0.9939 1.8072 0.7423 0.7404 0.7611 0.8029 1.6586 0.7615 1.6637 0.7979 0.8006 0.7607 1.7401 0.7517 1.6482 0.7764 1.6440 0.8029 0.7724 1.6217 0.8075 0.8109 1.7022 0.8025 0.7617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9690 0.9416 0.9415 0.7639 0.4998 0.4884 0.2372 0.2451 0.7397 0.1186 0.6827 0.7598 0.6067 0.6170 0.7596 0.1789 0.1925 0.7503 0.1070 0.7663 0.1682 0.6600 0.7688 0.1418 0.6992 0.6838 0.1283 0.6292 0.7610 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 19 13 22 15 16 15 23 17 18 17 26 19 20 19 21 20 25 22 23 22 24 24 25 25 26 25 27 -0.011187162 -934.230878178662 -16.57365 15.38731 -1.18634 -11.04312 9.71896 -1.32416 2.00982 -3.84546 -1.83564 2.55546 6.49546 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.5695,.96,-.1318;2.1366,2.2254,-.0485;.3072,1.0506,-.7192;2.3775,.0994,-.8672;1.4681,.4176,1.2615;.8287,.9434,1.8888;1.3048,-.6074,1.3756;.8344,-1.6572,-2.117;-1.3202,-.912,-2.5181;1.111,-2.0226,1.6111;1.8458,-2.4864,1.1937;-.0886,1.7022,2.7432;-.9245,1.8067,2.2127;.2957,-2.3202,1.1168;.2737,2.5923,2.8218;.0177,-2.1352,-2.2981;.2323,-2.7391,-3.017;-2.0277,-.2395,-2.4844;-1.5542,.5985,-2.5042;-2.277,1.9443,1.2675;-2.4328,1.0603,.8675;-1.9895,2.4929,.5301;-1.022,-2.7654,.2574;-.6722,-2.7058,-.6491;-1.6389,-2.0088,.3132;-2.6694,-.5072,.1222;-2.4904,-.3807,-.8424;-3.5989,-.754,.1775; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 935.6561270135 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.022e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.5695,.96,-.1318;2.1366,2.2254,-.0485;.3072,1.0506,-.7192;2.3775,.0994,-.8672;1.4681,.4176,1.2615;.8287,.9434,1.8888;1.3048,-.6074,1.3756;.8344,-1.6572,-2.117;-1.3202,-.912,-2.5181;1.111,-2.0226,1.6111;1.8458,-2.4864,1.1937;-.0886,1.7022,2.7432;-.9245,1.8067,2.2127;.2957,-2.3202,1.1168;.2737,2.5923,2.8218;.0177,-2.1352,-2.2981;.2323,-2.7391,-3.017;-2.0277,-.2395,-2.4844;-1.5542,.5985,-2.5042;-2.277,1.9443,1.2675;-2.4328,1.0603,.8675;-1.9895,2.4929,.5301;-1.022,-2.7654,.2574;-.6722,-2.7058,-.6491;-1.6389,-2.0088,.3132;-2.6694,-.5072,.1222;-2.4904,-.3807,-.8424;-3.5989,-.754,.1775; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2021 GEPOL Volume 1282.9115 GEPOL Surface-area 965.3127 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31179258 935.65612701 -1869.96791959 -3159.88160362 1289.91368402 -0.08017916 -1862.84210380 928.53031122 2.00622649 56.000006548008 56.000006548008 112.000013096016 -59.255093648546 -5.082322170256 -64.337415818802 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5757 -681.5228 -681.4799 -530.9832 -530.8295 -530.5063 -530.4935 -530.4602 -530.2683 -530.2207 -530.0518 -192.1266 -35.5811 -34.2898 -34.2178 -31.3415 -30.8197 -30.6131 -30.5313 -30.2846 -30.0461 -29.9451 -29.7228 -17.5994 -17.2775 -16.4409 -16.2594 -16.2328 -16.1727 -16.0428 -15.9905 -15.9203 -15.8106 -15.2054 -14.9412 -13.5675 -13.3244 -13.0772 -12.8506 -12.7841 -12.6132 -12.4915 -12.2780 -12.2020 -12.0342 -11.8494 -11.6546 -11.4278 -11.1764 -10.5704 -10.4875 -10.3207 -10.1969 -10.1420 -10.0718 -9.9708 2.6693 3.5884 4.1544 4.4734 5.0239 5.3974 5.7879 6.4034 6.8577 7.1915 7.5988 7.9322 8.0436 8.5892 8.7066 9.1335 9.3303 9.8106 10.3557 10.5242 11.5954 13.0217 13.9174 15.0593 21.4000 22.1882 22.6351 23.0147 23.3509 23.4604 23.9629 24.3238 24.4921 25.1203 25.1675 25.4272 25.9198 26.1228 26.5587 26.6413 27.3522 27.5606 27.8462 28.1107 28.5982 28.7442 29.4293 29.8003 29.8962 29.9532 30.4204 30.7912 31.2357 31.4105 31.8488 32.0464 32.1185 32.5642 32.5975 32.7949 33.2085 33.4061 33.5447 33.7606 33.8875 34.2343 34.5488 34.7896 34.9195 35.5104 35.9340 36.4058 36.6208 37.1597 37.4076 37.7046 38.6240 38.7954 39.2671 41.2488 42.1098 45.1027 46.1174 46.2809 46.4759 47.5789 47.8268 47.9295 47.9987 48.0317 48.1251 48.1443 48.1636 48.1921 48.2338 48.3441 48.5544 48.6050 48.6353 48.6844 48.7486 48.7889 48.9298 49.1161 49.1586 49.2699 50.0315 51.0888 51.4319 51.9412 52.3908 52.6630 52.9332 53.3619 53.6746 54.3333 54.9138 55.1453 56.6889 60.5956 65.0344 66.6993 67.2234 67.9043 68.1507 68.5414 69.1407 69.3483 69.6248 69.9246 70.1327 72.6294 73.7111 74.2057 74.6204 75.0798 75.5791 76.0748 77.4939 80.8091 82.5694 87.8817 88.9901 89.0116 270.3208 686.0949 689.7121 691.6463 692.5275 694.2135 696.0715 696.4301 698.8226 890.6357 891.2401 899.2240 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.694392 -0.396700 -0.403640 -0.401960 -0.821478 0.526437 0.528358 0.479470 0.465840 -0.910531 0.473106 -0.907500 0.478369 0.477547 0.473779 -0.854776 0.483324 -0.903335 0.461473 -0.909623 0.469749 0.462224 -0.933246 0.458805 0.459609 -0.893283 0.471795 0.471793 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3056 9.3967 9.4036 9.4020 8.8215 0.4736 0.4716 0.5205 0.5342 8.9105 0.5269 8.9075 0.5216 0.5225 0.5262 8.8548 0.5167 8.9033 0.5385 8.9096 0.5303 0.5378 8.9332 0.5412 0.5404 8.8933 0.5282 0.5282 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6944 -0.3967 -0.4036 -0.4020 -0.8215 0.5264 0.5284 0.4795 0.4658 -0.9105 0.4731 -0.9075 0.4784 0.4775 0.4738 -0.8548 0.4833 -0.9033 0.4615 -0.9096 0.4697 0.4622 -0.9332 0.4588 0.4596 -0.8933 0.4718 0.4718 3.6823 1.0000 0.9993 0.9939 1.8071 0.7424 0.7405 0.7609 0.8029 1.6586 0.7615 1.6637 0.7980 0.8006 0.7607 1.7401 0.7516 1.6483 0.7765 1.6440 0.8029 0.7724 1.6217 0.8075 0.8109 1.7022 0.8025 0.7616 3.6823 1.0000 0.9993 0.9939 1.8071 0.7424 0.7405 0.7609 0.8029 1.6586 0.7615 1.6637 0.7980 0.8006 0.7607 1.7401 0.7516 1.6483 0.7765 1.6440 0.8029 0.7724 1.6217 0.8075 0.8109 1.7022 0.8025 0.7616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9689 0.9416 0.9417 0.7637 0.4999 0.4885 0.2371 0.2450 0.7398 0.1186 0.6828 0.7598 0.6067 0.6170 0.7596 0.1790 0.1924 0.7502 0.1071 0.7662 0.1683 0.6599 0.7689 0.1418 0.6992 0.6837 0.1283 0.6292 0.7609 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 19 13 22 15 16 15 23 17 18 17 26 19 20 19 21 20 25 22 23 22 24 24 25 25 26 25 27 -0.011182575 -934.230894831075 -16.58935 15.39729 -1.19207 -11.07596 9.74060 -1.33536 2.00802 -3.84596 -1.83793 2.56558 6.52118 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.5695,.96,-.1318;2.1366,2.2254,-.0485;.3072,1.0506,-.7192;2.3775,.0994,-.8672;1.4681,.4176,1.2615;.8287,.9434,1.8888;1.3048,-.6074,1.3756;.8344,-1.6572,-2.117;-1.3202,-.912,-2.5181;1.111,-2.0226,1.6111;1.8458,-2.4864,1.1937;-.0886,1.7022,2.7432;-.9245,1.8067,2.2127;.2957,-2.3202,1.1168;.2737,2.5923,2.8218;.0177,-2.1352,-2.2981;.2323,-2.7391,-3.017;-2.0277,-.2395,-2.4844;-1.5542,.5985,-2.5042;-2.277,1.9443,1.2675;-2.4328,1.0603,.8675;-1.9895,2.4929,.5301;-1.022,-2.7654,.2574;-.6722,-2.7058,-.6491;-1.6389,-2.0088,.3132;-2.6694,-.5072,.1222;-2.4904,-.3807,-.8424;-3.5989,-.754,.1775; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 935.6561270135 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.022e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.5695,.96,-.1318;2.1366,2.2254,-.0485;.3072,1.0506,-.7192;2.3775,.0994,-.8672;1.4681,.4176,1.2615;.8287,.9434,1.8888;1.3048,-.6074,1.3756;.8344,-1.6572,-2.117;-1.3202,-.912,-2.5181;1.111,-2.0226,1.6111;1.8458,-2.4864,1.1937;-.0886,1.7022,2.7432;-.9245,1.8067,2.2127;.2957,-2.3202,1.1168;.2737,2.5923,2.8218;.0177,-2.1352,-2.2981;.2323,-2.7391,-3.017;-2.0277,-.2395,-2.4844;-1.5542,.5985,-2.5042;-2.277,1.9443,1.2675;-2.4328,1.0603,.8675;-1.9895,2.4929,.5301;-1.022,-2.7654,.2574;-.6722,-2.7058,-.6491;-1.6389,-2.0088,.3132;-2.6694,-.5072,.1222;-2.4904,-.3807,-.8424;-3.5989,-.754,.1775; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2021 GEPOL Volume 1282.9115 GEPOL Surface-area 965.3127 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31182066 935.65612701 -1869.96794767 -3159.88150256 1289.91355489 -0.08018035 -1862.84233606 928.53051541 2.00622630 56.000006556334 56.000006556334 112.000013112668 -59.255046304845 -5.082320667713 -64.337366972557 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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